8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine

C10H11BrO3 — CID 22498498

IUPAC8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine
SMILESCCOc1ccc(Br)c2c1CCOO2
InChIInChI=1S/C10H11BrO3/c1-2-12-9-4-3-8(11)10-7(9)5-6-13-14-10/h3-4H,2,5-6H2,1H3
InChIKeyKMEUZPZDMPZVOM-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.71
Rot. Bonds2

About 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine

8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine (PubChem CID 22498498) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine.

Molecular Properties

Compound Name8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine
PubChem CID22498498
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine
SMILESCCOc1ccc(Br)c2c1CCOO2
InChIInChI=1S/C10H11BrO3/c1-2-12-9-4-3-8(11)10-7(9)5-6-13-14-10/h3-4H,2,5-6H2,1H3
InChIKeyKMEUZPZDMPZVOM-UHFFFAOYSA-N
XLogP2.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62735459
4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62732047
8-bromo-5-ethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 62732048
4-bromo-1-ethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62737842
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one
CID 22498270
1-bromo-2-chloro-4-ethoxy-3-methylbenzene
CID 146035250
4,7-diethoxy-2,3-dihydroinden-1-one
CID 10262901
6-bromo-2-chloro-3-ethoxyaniline
CID 118418845
5,8-diethoxy-3,4-dihydro-1H-naphthalen-2-one
CID 10466554
1-bromo-2-ethoxy-4-methylbenzene
CID 58741892
1-bromo-2-ethoxy-3-fluoro-4-methoxybenzene
CID 171000857
(6-bromo-3-ethoxy-2-methylphenyl)-morpholin-4-ylmethanone
CID 171369332

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine?
The IUPAC name of 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine (CID 22498498) is 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine.
What is the SMILES notation for 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine?
The canonical SMILES for 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine is CCOc1ccc(Br)c2c1CCOO2.
What is the InChIKey of 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine?
The InChIKey is KMEUZPZDMPZVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-2-12-9-4-3-8(11)10-7(9)5-6-13-14-10/h3-4H,2,5-6H2,1H3.
What are the key properties of 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine?
8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine has a molecular weight of 259.10 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine is sourced from PubChem (CID 22498498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).